[(3-chloro-5-fluoro-4-methoxyphenyl)methylideneamino]urea

C9H9ClFN3O2 — CID 168532968

IUPAC[(3-chloro-5-fluoro-4-methoxyphenyl)methylideneamino]urea
SMILESCOc1c(F)cc(C=NNC(N)=O)cc1Cl
InChIInChI=1S/C9H9ClFN3O2/c1-16-8-6(10)2-5(3-7(8)11)4-13-14-9(12)15/h2-4H,1H3,(H3,12,14,15)
InChIKeyMYJUHRMRXKTOLJ-UHFFFAOYSA-N
MW245.64 g/mol
LogP1.49
Rot. Bonds3

About [(3-chloro-5-fluoro-4-methoxyphenyl)methylideneamino]urea

[(3-chloro-5-fluoro-4-methoxyphenyl)methylideneamino]urea (PubChem CID 168532968) has the molecular formula C9H9ClFN3O2 and a molecular weight of 245.64 g/mol. Its IUPAC name is [(3-chloro-5-fluoro-4-methoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(3-chloro-5-fluoro-4-methoxyphenyl)methylideneamino]urea
PubChem CID168532968
Molecular FormulaC9H9ClFN3O2
Molecular Weight245.64 g/mol
Exact Mass245.04
IUPAC Name[(3-chloro-5-fluoro-4-methoxyphenyl)methylideneamino]urea
SMILESCOc1c(F)cc(C=NNC(N)=O)cc1Cl
InChIInChI=1S/C9H9ClFN3O2/c1-16-8-6(10)2-5(3-7(8)11)4-13-14-9(12)15/h2-4H,1H3,(H3,12,14,15)
InChIKeyMYJUHRMRXKTOLJ-UHFFFAOYSA-N
XLogP1.49
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 19617941
[(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]urea
CID 168532842
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-N'-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxamide
CID 21214231
4-chloro-N-[(3,5-dichloro-4-methoxyphenyl)methylideneamino]benzamide
CID 4512927
[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 6079153
[[3-chloro-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea
CID 3501853
2-chloro-N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]benzamide
CID 110509279
2-[4-[(carbamoylhydrazinylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetamide
CID 57361228
N-[(E)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 6133035
[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]urea
CID 168533259
[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]urea
CID 168533832
N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 110515329

Frequently Asked Questions

What is the IUPAC name of [(3-chloro-5-fluoro-4-methoxyphenyl)methylideneamino]urea?
The IUPAC name of [(3-chloro-5-fluoro-4-methoxyphenyl)methylideneamino]urea (CID 168532968) is [(3-chloro-5-fluoro-4-methoxyphenyl)methylideneamino]urea.
What is the SMILES notation for [(3-chloro-5-fluoro-4-methoxyphenyl)methylideneamino]urea?
The canonical SMILES for [(3-chloro-5-fluoro-4-methoxyphenyl)methylideneamino]urea is COc1c(F)cc(C=NNC(N)=O)cc1Cl.
What is the InChIKey of [(3-chloro-5-fluoro-4-methoxyphenyl)methylideneamino]urea?
The InChIKey is MYJUHRMRXKTOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFN3O2/c1-16-8-6(10)2-5(3-7(8)11)4-13-14-9(12)15/h2-4H,1H3,(H3,12,14,15).
What are the key properties of [(3-chloro-5-fluoro-4-methoxyphenyl)methylideneamino]urea?
[(3-chloro-5-fluoro-4-methoxyphenyl)methylideneamino]urea has a molecular weight of 245.64 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chloro-5-fluoro-4-methoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 168532968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).